N-(2,3-dichloroprop-2-enyl)-3-methylsulfinylbutan-1-amine

C8H15Cl2NOS — CID 104866533

IUPACN-(2,3-dichloroprop-2-enyl)-3-methylsulfinylbutan-1-amine
SMILESCC(CCNCC(Cl)=CCl)S(C)=O
InChIInChI=1S/C8H15Cl2NOS/c1-7(13(2)12)3-4-11-6-8(10)5-9/h5,7,11H,3-4,6H2,1-2H3
InChIKeyTUASKJROESLLKM-UHFFFAOYSA-N
MW244.19 g/mol
LogP2.05
Rot. Bonds6

About N-(2,3-dichloroprop-2-enyl)-3-methylsulfinylbutan-1-amine

N-(2,3-dichloroprop-2-enyl)-3-methylsulfinylbutan-1-amine (PubChem CID 104866533) has the molecular formula C8H15Cl2NOS and a molecular weight of 244.19 g/mol. Its IUPAC name is N-(2,3-dichloroprop-2-enyl)-3-methylsulfinylbutan-1-amine.

Molecular Properties

Compound NameN-(2,3-dichloroprop-2-enyl)-3-methylsulfinylbutan-1-amine
PubChem CID104866533
Molecular FormulaC8H15Cl2NOS
Molecular Weight244.19 g/mol
Exact Mass243.03
IUPAC NameN-(2,3-dichloroprop-2-enyl)-3-methylsulfinylbutan-1-amine
SMILESCC(CCNCC(Cl)=CCl)S(C)=O
InChIInChI=1S/C8H15Cl2NOS/c1-7(13(2)12)3-4-11-6-8(10)5-9/h5,7,11H,3-4,6H2,1-2H3
InChIKeyTUASKJROESLLKM-UHFFFAOYSA-N
XLogP2.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichloroprop-2-enyl)-3-methylsulfinylbutan-1-amine?
The IUPAC name of N-(2,3-dichloroprop-2-enyl)-3-methylsulfinylbutan-1-amine (CID 104866533) is N-(2,3-dichloroprop-2-enyl)-3-methylsulfinylbutan-1-amine.
What is the SMILES notation for N-(2,3-dichloroprop-2-enyl)-3-methylsulfinylbutan-1-amine?
The canonical SMILES for N-(2,3-dichloroprop-2-enyl)-3-methylsulfinylbutan-1-amine is CC(CCNCC(Cl)=CCl)S(C)=O.
What is the InChIKey of N-(2,3-dichloroprop-2-enyl)-3-methylsulfinylbutan-1-amine?
The InChIKey is TUASKJROESLLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Cl2NOS/c1-7(13(2)12)3-4-11-6-8(10)5-9/h5,7,11H,3-4,6H2,1-2H3.
What are the key properties of N-(2,3-dichloroprop-2-enyl)-3-methylsulfinylbutan-1-amine?
N-(2,3-dichloroprop-2-enyl)-3-methylsulfinylbutan-1-amine has a molecular weight of 244.19 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichloroprop-2-enyl)-3-methylsulfinylbutan-1-amine is sourced from PubChem (CID 104866533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).